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Simulation of vibronic spectra of flexible systems: hybrid DVR-harmonic approaches
Our general framework for the simulation of vibrational signatures in electronic spectra has been extended to treat one large-amplitude motion (LAM) at the anharmonic level, coupled to the other small amplitude motions (SAM) treated as harmonic. The coupling between LAM and SAM is minimized thanks t...
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| Publicado en: | J Chem Theory Comput |
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| Autores principales: | , , |
| Formato: | Artigo |
| Lenguaje: | Inglês |
| Publicado: |
2017
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| Materias: | |
| Acceso en línea: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5732573/ https://ncbi.nlm.nih.gov/pubmed/28467703 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.7b00236 |
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